GENERAL INFO

Title: 000259072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1130.57300033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3327 -1.6037 2.7434 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9521 -118.2458 -129.7246 -6.1459 11.8522 -1.7267

JOB |

Energies

Energy Value Units
SCF Done: -1130.57302727 Eh
Zero-point correction 0.369567 Eh
Thermal correction to Energy 0.389455 Eh
Thermal correction to Enthalpy 0.390399 Eh
Thermal correction to Gibbs Free Energy 0.318328 Eh
Sum of electronic and zero-point Energies -1130.203460 Eh
Sum of electronic and thermal Energies -1130.183572 Eh
Sum of electronic and thermal Enthalpies -1130.182628 Eh
Sum of electronic and thermal Free Energies -1130.254700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3636 2.1631 2.3101 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2220 -117.6168 -129.4982 -7.6318 -9.2268 -0.4815

Report data Creative Commons License
This HTML file Creative Commons License